(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C12H18O4 — CID 134526927

IUPAC(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCOC(O)C1C(C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h3,5,7-10,12,15H,2,4,6H2,1H3,(H,13,14)/t7-,8+,9?,10?,12?/m0/s1
InChIKeyRWPAAMVHTJRMOJ-JPTHFSFUSA-N
MW226.27 g/mol
LogP1.25
Rot. Bonds4

About (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 134526927) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID134526927
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCCOC(O)C1C(C(=O)O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h3,5,7-10,12,15H,2,4,6H2,1H3,(H,13,14)/t7-,8+,9?,10?,12?/m0/s1
InChIKeyRWPAAMVHTJRMOJ-JPTHFSFUSA-N
XLogP1.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 89358150
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 139258141
3-[2,2-bis(hydroxymethyl)butoxycarbonyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 23518098
4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid
CID 70836224
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806
3-(2-methylpropylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036716
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 64973985
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457
3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139794056

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 134526927) is (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CCOC(O)C1C(C(=O)O)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is RWPAAMVHTJRMOJ-JPTHFSFUSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-16-12(15)10-8-5-3-7(4-6-8)9(10)11(13)14/h3,5,7-10,12,15H,2,4,6H2,1H3,(H,13,14)/t7-,8+,9?,10?,12?/m0/s1.
What are the key properties of (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-[ethoxy(hydroxy)methyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 134526927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).